KC4P V1 structure opt. pos. optical spectra
1.0
16.00963904 0.00000000 0.00000000
0.00000000 16.00963904 0.00000000
0.00000000 0.00000000 13.63633478
C Si O H
52 56 108 105
Direct
0.08709071 0.02803569 0.20650844 # 1 C9
0.21441375 0.22336898 0.63122818 # 2 C46
0.69451780 0.24068058 0.66819242 # 3 C19
0.30042498 0.26191309 0.65532191 # 4 C31
0.73368714 0.40684356 0.53328224 # 5 C33
0.22490072 0.38463917 0.94716129 # 6 C36
0.06481659 0.62963945 0.88347799 # 7 C37
0.19968329 0.03741973 0.45581552 # 8 C14
0.65383424 0.93237115 0.38846046 # 9 C48
0.18859879 0.71706718 0.07786151 # 10 C30
0.66860423 0.23867902 0.58541774 # 11 C7
0.59771732 0.61790686 0.13195099 # 12 C13
0.61282398 0.36788791 0.12842821 # 13 C43
0.45686490 0.43568086 0.87255970 # 14 C2
0.33208927 0.88984223 0.18117591 # 15 C25
0.32132833 0.90062451 0.09479113 # 16 C32
0.74013243 0.34826950 0.69511618 # 17 C51
0.79962868 0.17083238 0.39594963 # 18 C24
0.07857025 0.71185670 0.82701020 # 19 C53
0.59172259 0.86116495 0.92885621 # 20 C54
0.58109298 0.02099674 0.78232868 # 21 C55
0.35261197 0.66631963 0.41957739 # 22 C56
0.41336441 0.35014833 0.86564825 # 23 C57
0.50677047 0.44031807 0.96881410 # 24 C58
0.71375077 0.68683079 0.61447184 # 25 C59
0.81463481 0.01404157 0.89783106 # 26 C60
0.06942808 0.01127958 0.99173858 # 27 C61
0.29688157 0.79645289 0.71353622 # 28 C62
0.60531903 0.41111162 0.30524713 # 29 C63
0.22616439 0.18654587 0.37937791 # 30 C64
0.70200677 0.74231040 0.07502216 # 31 C65
0.28060756 0.55487948 0.03303542 # 32 C52
0.88712749 0.95744995 0.11076695 # 33 C66
0.35164538 0.11061712 0.10248651 # 34 C67
0.97854628 0.26082538 0.42661398 # 35 C68
0.93640596 0.19846542 0.20629374 # 36 C69
0.08759134 0.36148143 0.67416109 # 37 C70
0.26278242 0.44304341 0.60056001 # 38 C72
0.14163789 0.51302055 0.78020628 # 39 C73
0.26880593 0.04457476 0.68305618 # 40 C74
0.22793532 0.07475882 0.22573757 # 41 C75
0.88457128 0.10618897 0.59033052 # 42 C76
0.15516069 0.19559828 0.89657971 # 43 C77
0.71468339 0.54286887 0.45176219 # 44 C78
0.93654004 0.84702750 0.63882176 # 45 C79
0.00894338 0.86478381 0.92281768 # 46 C80
0.80742317 0.75282366 0.82911312 # 47 C81
0.43296931 0.68369927 0.83180758 # 48 C82
0.41654993 0.81584938 0.04055481 # 49 C83
0.03689897 0.99873139 0.51839489 # 50 C84
0.42416409 0.07181611 0.87675033 # 51 C71
0.40726842 0.45789999 0.33666538 # 52 C85
0.13239331 0.18659307 0.60778310 # 53 Si2
0.95435815 0.94979853 0.22341885 # 54 Si3
0.63440972 0.91822947 0.51118609 # 55 Si5
0.96097319 0.14408411 0.68576318 # 56 Si6
0.09568059 0.93652607 0.58678406 # 57 Si7
0.05518166 0.25459156 0.91779621 # 58 Si8
0.96570352 0.32192311 0.09404164 # 59 Si9
0.13674973 0.63695258 0.13395470 # 60 Si10
0.96067142 0.32965216 0.31646111 # 61 Si11
0.27845217 0.50393648 0.25827062 # 62 Si12
0.92471453 0.37475292 0.51247921 # 63 Si13
0.18843377 0.44090690 0.87390501 # 64 Si16
0.97223583 0.61107072 0.94231304 # 65 Si17
0.07215888 0.78085552 0.34377300 # 66 Si18
0.99901650 0.61330721 0.29457553 # 67 Si19
0.12218969 0.59914387 0.45986003 # 68 Si21
0.07430642 0.03101389 0.78919810 # 69 Si22
0.19571822 0.99207990 0.13552292 # 70 Si25
0.41943088 0.15877110 0.00550375 # 71 Si26
0.48218819 0.19471637 0.20622001 # 72 Si27
0.47047014 0.06205201 0.37268272 # 73 Si28
0.22516083 0.88685954 0.72774924 # 74 Si29
0.26815974 0.06981937 0.81764885 # 75 Si31
0.27156117 0.31262435 0.04104486 # 76 Si33
0.35519216 0.17062134 0.45526850 # 77 Si35
0.67770766 0.57402817 0.13949202 # 78 Si36
0.76296582 0.64724083 0.73069471 # 79 Si38
0.28985618 0.33481572 0.76285011 # 80 Si39
0.23430609 0.73968024 0.87781755 # 81 Si41
0.49516813 0.67395023 0.12280244 # 82 Si42
0.36884239 0.66740649 0.28309188 # 83 Si43
0.34537058 0.87678646 0.28662482 # 84 Si44
0.29972366 0.46779923 0.47431500 # 85 Si45
0.39712484 0.59141152 0.90598952 # 86 Si46
0.38586356 0.56145729 0.74825231 # 87 Si47
0.30841055 0.91386131 0.98929580 # 88 Si48
0.59728485 0.06721870 0.12356492 # 89 Si49
0.75817837 0.10647560 0.95085388 # 90 Si50
0.56803556 0.01236587 0.91935059 # 91 Si51
0.67406874 0.94735808 0.26614246 # 92 Si52
0.62843082 0.23575192 0.45593886 # 93 Si53
0.77291070 0.90700374 0.66551397 # 94 Si54
0.85699098 0.74208711 0.70480618 # 95 Si55
0.72642754 0.24336542 0.76916386 # 96 Si56
0.71602670 0.41033101 0.91214841 # 97 Si57
0.87515462 0.59570417 0.13028337 # 98 Si58
0.53638544 0.32035620 0.33820589 # 99 Si59
0.83491358 0.42087028 0.19349190 # 100 Si60
0.77703364 0.32746390 0.55121888 # 101 Si61
0.05898032 0.51452619 0.64157440 # 102 Si62
0.65491630 0.38076402 0.68361905 # 103 Si63
0.91644788 0.43385286 0.92486114 # 104 Si64
0.63333852 0.53542623 0.77271928 # 105 Si65
0.97354603 0.81513708 0.04063238 # 106 Si66
0.68644113 0.71932226 0.20902837 # 107 Si67
0.91648837 0.87349556 0.50663878 # 108 Si70
0.02789584 0.33203583 0.84205206 # 109 O1
0.08407824 0.55673290 0.05971415 # 110 O3
0.98734222 0.22731070 0.02184532 # 111 O4
0.87584295 0.40715504 0.31809289 # 112 O5
0.28401432 0.11637977 0.35372727 # 113 O8
0.36102190 0.19371224 0.68038952 # 114 O10
0.43361995 0.07816237 0.76786731 # 115 O14
0.57620322 0.33825837 0.74702268 # 116 O16
0.68095117 0.06305071 0.88587134 # 117 O17
0.30175811 0.64340966 0.00696540 # 118 O18
0.13392036 0.63143421 0.25636842 # 119 O19
0.04366345 0.52784909 0.24736237 # 120 O21
0.36298817 0.21273864 0.34333426 # 121 O22
0.01106223 0.61247035 0.42881205 # 122 O23
0.30713296 0.41615858 0.20012625 # 123 O24
0.25597776 0.99272797 0.43974406 # 124 O25
0.33202433 0.30930531 0.56784605 # 125 O26
0.19570952 0.64327917 0.38986579 # 126 O27
0.22473563 0.49812217 0.37888537 # 127 O28
0.05691239 0.27301801 0.67266141 # 128 O29
0.28601378 0.43807799 0.74499177 # 129 O32
0.15678655 0.55332132 0.93758916 # 130 O33
0.36208682 0.86052787 0.41874612 # 131 O34
0.29239744 0.93044767 0.85710279 # 132 O35
0.04969366 0.70697685 0.24390233 # 133 O37
0.94293533 0.06656740 0.27377547 # 134 O38
0.46659645 0.97202666 0.11555914 # 135 O40
0.12439440 0.85804890 0.67599915 # 136 O41
0.39816621 0.46170147 0.44345291 # 137 O42
0.06457177 0.03091146 0.62522889 # 138 O43
0.24321939 0.63931158 0.84610980 # 139 O44
0.22523401 0.84010167 0.90956609 # 140 O45
0.00165581 0.20286567 0.28483339 # 141 O47
0.98744434 0.01263456 0.72463782 # 142 O48
0.48175930 0.23920742 0.03306713 # 143 O49
0.86250513 0.12272402 0.00418268 # 144 O50
0.53800889 0.37508156 0.57325039 # 145 O51
0.63245192 0.41375192 0.83872114 # 146 O52
0.21726136 0.29448279 0.15800886 # 147 O53
0.45757846 0.16401950 0.35120814 # 148 O54
0.17842954 0.33655396 0.42760291 # 149 O55
0.76913509 0.70493201 0.28205768 # 150 O57
0.52401337 0.23912411 0.45686830 # 151 O58
0.63477648 0.46830463 0.59950904 # 152 O60
0.69645024 0.97608801 0.60319885 # 153 O62
0.55525349 0.20426700 0.29300208 # 154 O63
0.79958721 0.40690249 0.98559788 # 155 O64
0.29999517 0.60618096 0.20222735 # 156 O67
0.53514552 0.70472272 0.94490994 # 157 O68
0.36241035 0.26506609 0.01828491 # 158 O69
0.45358649 0.72963887 0.22974636 # 159 O71
0.55218389 0.40532547 0.10915135 # 160 O72
0.86097297 0.61103263 0.72942969 # 161 O74
0.48875537 0.55772107 0.72777110 # 162 O75
0.77808593 0.51897329 0.14913091 # 163 O76
0.72394724 0.46630217 0.75525158 # 164 O77
0.51495318 0.03272042 0.63906896 # 165 O79
0.61272772 0.61028455 0.69076989 # 166 O80
0.22999247 0.78097951 0.03315277 # 167 O81
0.49317378 0.11393516 0.11219273 # 168 O83
0.77840763 0.62147313 0.09588877 # 169 O86
0.39134971 0.26497308 0.20519955 # 170 O87
0.48640134 0.96146459 0.96715628 # 171 O88
0.28300061 0.56518871 0.76873492 # 172 O89
0.75767289 0.79305529 0.66960784 # 173 O90
0.20770388 0.01508171 0.89427811 # 174 O91
0.07444467 0.92959293 0.04525719 # 175 O92
0.36081692 0.79545661 0.95546866 # 176 O94
0.58800304 0.96255904 0.17854391 # 177 O97
0.65681340 0.12739429 0.19508720 # 178 O99
0.04094626 0.07579942 0.14396449 # 179 O100
0.64465985 0.05931459 0.00174640 # 180 O101
0.82317421 0.91025429 0.47239066 # 181 O102
0.66557323 0.31797083 0.39408191 # 182 O103
0.87233606 0.17714631 0.38992174 # 183 O104
0.66010145 0.14760977 0.40163529 # 184 O105
0.77266753 0.94881452 0.22623598 # 185 O108
0.87448120 0.13524707 0.75409718 # 186 O109
0.13328261 0.98025781 0.26900937 # 187 O110
0.76660318 0.24698081 0.89550330 # 188 O111
0.75384882 0.55418417 0.55079250 # 189 O112
0.86630780 0.35395123 0.87206351 # 190 O113
0.02860666 0.31960456 0.20769904 # 191 O114
0.89314966 0.48439505 0.10418534 # 192 O115
0.89420178 0.54158188 0.88646237 # 193 O116
0.86401377 0.32572970 0.12179758 # 194 O117
0.96407759 0.43538459 0.42392983 # 195 O118
0.74472412 0.37576837 0.16129519 # 196 O119
0.88731241 0.61451351 0.26278693 # 197 O120
0.87659833 0.40375390 0.73733924 # 198 O122
0.55873315 0.85309488 0.54749969 # 199 O123
0.15239040 0.53728531 0.56783164 # 200 O124
0.85443637 0.32999813 0.40118876 # 201 O125
0.99466330 0.41463037 0.02156123 # 202 O126
0.56541089 0.52220626 0.88035911 # 203 O127
0.00278036 0.59282939 0.68880532 # 204 O128
0.52559199 0.89042971 0.85889104 # 205 O129
0.95104282 0.65981771 0.06196705 # 206 O130
0.04043884 0.82014080 0.15020111 # 207 O131
0.49348167 0.03034075 0.54517942 # 208 O132
0.61365253 0.73394321 0.46703127 # 209 O134
0.02983363 0.14046465 0.57746422 # 210 O136
0.44142839 0.67278720 0.01768855 # 211 O137
0.07125598 0.69800755 0.56600331 # 212 O138
0.99947996 0.85899635 0.41493091 # 213 O140
0.88124168 0.76643016 0.04584924 # 214 O141
0.93126069 0.69960288 0.77545783 # 215 O142
0.85682890 0.94885216 0.71944076 # 216 O144
0.12110368 0.75172212 0.86811081 # 217 H1
0.10542062 0.69815913 0.75528522 # 218 H2
0.01912093 0.74377536 0.81760055 # 219 H3
0.63373804 0.91273468 0.94579889 # 220 H4
0.56244881 0.83907348 0.99614561 # 221 H5
0.62704097 0.81042004 0.89544423 # 222 H6
0.53470797 0.98198717 0.74602936 # 223 H7
0.57273125 0.08587829 0.75967954 # 224 H8
0.64351627 0.00007916 0.76188943 # 225 H9
0.34625605 0.60204816 0.44475925 # 226 H10
0.40611050 0.69529058 0.45554821 # 227 H11
0.29615096 0.70108031 0.43757209 # 228 H12
0.35326158 0.35300878 0.90308220 # 229 H13
0.40365276 0.33411586 0.78886491 # 230 H14
0.45240937 0.30276780 0.90016660 # 231 H15
0.50655821 0.50434857 0.99600003 # 232 H16
0.47815438 0.39937703 0.02305905 # 233 H17
0.57091100 0.42046709 0.95553643 # 234 H18
0.76223205 0.69831078 0.55998289 # 235 H19
0.67019978 0.64037187 0.58660878 # 236 H20
0.68027639 0.74475237 0.62942403 # 237 H21
0.85965788 0.03541226 0.84343336 # 238 H22
0.84720520 0.98083604 0.95615710 # 239 H23
0.76972445 0.97227279 0.86311862 # 240 H24
0.09296031 0.00335230 0.91743808 # 241 H25
0.00462853 0.03206649 0.98902280 # 242 H26
0.10702669 0.05776620 0.02990469 # 243 H27
0.33558154 0.80537161 0.64867737 # 244 H28
0.33623718 0.79155725 0.77806764 # 245 H29
0.26007997 0.73961456 0.70541140 # 246 H30
0.57146061 0.45341658 0.25688676 # 247 H31
0.62338083 0.44421124 0.37172992 # 248 H32
0.66107504 0.38831725 0.26800643 # 249 H33
0.24393218 0.21254539 0.45016389 # 250 H34
0.23018103 0.23496376 0.32338505 # 251 H35
0.16232777 0.16315194 0.38324630 # 252 H36
0.70408006 0.80965874 0.06387585 # 253 H37
0.76053169 0.71468987 0.05038604 # 254 H38
0.65038311 0.71592968 0.03311226 # 255 H39
0.23197909 0.55443205 0.08896093 # 256 H40
0.25836737 0.52228129 0.96795237 # 257 H41
0.33611607 0.52360180 0.06114807 # 258 H42
0.85109542 0.01519352 0.11316994 # 259 H43
0.92662755 0.95730497 0.04568883 # 260 H44
0.84467913 0.90427945 0.10813034 # 261 H45
0.37875324 0.05146239 0.12602089 # 262 H46
0.28943912 0.09963178 0.07270500 # 263 H47
0.34738507 0.15281163 0.16491189 # 264 H48
0.02171045 0.29154742 0.47679639 # 265 H49
0.91932706 0.24978718 0.46384322 # 266 H50
0.00496664 0.20139614 0.40317462 # 267 H51
0.90440881 0.25826754 0.20116235 # 268 H52
0.96600494 0.18412707 0.13640719 # 269 H53
0.89140626 0.14978182 0.22423029 # 270 H54
0.10853598 0.37911018 0.60100768 # 271 H55
0.03706464 0.40270779 0.69700669 # 272 H56
0.13946013 0.36690342 0.72557050 # 273 H57
0.09468541 0.97750508 0.38118461 # 274 H58
0.05509622 0.08571302 0.41249929 # 275 H59
0.98865529 0.99123932 0.42026824 # 276 H60
0.29703313 0.38983445 0.62919548 # 277 H61
0.27214383 0.49676311 0.64757077 # 278 H62
0.19629525 0.42791169 0.59719888 # 279 H63
0.15437840 0.57754371 0.80069964 # 280 H64
0.16900331 0.50019111 0.70861511 # 281 H65
0.07436377 0.50312566 0.77700267 # 282 H66
0.32012203 0.00193023 0.66711115 # 283 H67
0.20980386 0.01526331 0.66298208 # 284 H68
0.27687304 0.10190819 0.64103391 # 285 H69
0.28054083 0.05209474 0.26879242 # 286 H70
0.24621092 0.13108395 0.18635234 # 287 H71
0.17574965 0.08897696 0.27436122 # 288 H72
0.83196422 0.14923069 0.58621534 # 289 H73
0.91539243 0.10319806 0.51921184 # 290 H74
0.86202457 0.04418889 0.61038178 # 291 H75
0.15100642 0.13430227 0.93099566 # 292 H76
0.16528802 0.18811499 0.81802492 # 293 H77
0.20716581 0.23022265 0.92836473 # 294 H78
0.70521280 0.60373784 0.41773302 # 295 H79
0.75568424 0.50520058 0.40575215 # 296 H80
0.65470187 0.51144664 0.45984286 # 297 H81
0.97504303 0.89547608 0.67197265 # 298 H82
0.87735857 0.84308711 0.67770216 # 299 H83
0.96885674 0.78717431 0.64338517 # 300 H84
0.97490668 0.83731436 0.86159660 # 301 H85
0.99677205 0.93169615 0.92548142 # 302 H86
0.07567377 0.85411793 0.91307333 # 303 H87
0.75369795 0.71141816 0.83399955 # 304 H88
0.78734056 0.81712325 0.83996750 # 305 H89
0.85278742 0.73605259 0.88544467 # 306 H90
0.39800968 0.68622986 0.76329764 # 307 H91
0.42231413 0.74086538 0.87324328 # 308 H92
0.49937595 0.67748367 0.81585735 # 309 H93
0.42395244 0.88332983 0.04599817 # 310 H94
0.38874234 0.79205175 0.10793883 # 311 H95
0.47742350 0.78698094 0.02956643 # 312 H96
0.98694325 0.04223280 0.53510229 # 313 H97
0.02226753 0.93378576 0.50052568 # 314 H98
0.10198310 0.01986355 0.51967463 # 315 H99
0.46696882 0.11521717 0.91209532 # 316 H100
0.36021598 0.08686046 0.89739724 # 317 H101
0.43838284 0.00905768 0.89963095 # 318 H102
0.42768262 0.51833163 0.30855978 # 319 H103
0.45208190 0.41001670 0.31593347 # 320 H104
0.34656710 0.44252716 0.30712158 # 321 H105